Wrong recalculation of integrals

cheminfo-js / spectra-data

Library to deal with spectra (IR, UV, ...), 1D NMR as well as 2D NMR

https://cheminfo-js.github.io/spectra-data

MIT License

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Wrong recalculation of integrals #60

Closed lpatiny closed 7 years ago

lpatiny commented 7 years ago

We have a problem with the recalculation of the integrals and didn't identify from where it comes. I guess it is from spectra-data but it is to be checked.

Please could you try to:

Create a test spectrum with just 101 points from 0 to 10 ppm (per step of 0.1) that has a square of height 1 between 7-8 and a square of height 2 between 1-1.5
Define integrals from a 'range list'
check the integration found

Define the total number of hydrogens and check the results

lpatiny commented 7 years ago

For the problem itself you can go to page: http://www.c6h6.org and check the

When I change the integral for example for the '5' value I obtain: The sum is not 5. There is somewhere some rounding that should be removed.